Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.156 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density11.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 126.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.005 | 105.8 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.008 | 261.2 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.014 | 168.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.016 | 211.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.019 | 126.9 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.019 | 78.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 0.022 | 325.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.023 | 235.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.027 | 144.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 0.031 | 126.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.032 | 144.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.033 | 235.1 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 0.036 | 126.9 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 0.037 | 150.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 0.037 | 163.9 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 0.040 | 295.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.040 | 144.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.041 | 130.6 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 0.043 | 235.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.045 | 313.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.045 | 275.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.045 | 144.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.052 | 100.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 0.064 | 75.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.066 | 126.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.067 | 36.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.067 | 313.5 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.067 | 148.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.070 | 108.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.070 | 180.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.076 | 26.1 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.076 | 253.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.080 | 130.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.080 | 125.2 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.081 | 130.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.082 | 313.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.083 | 190.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.088 | 200.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.089 | 200.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 1> | 0.089 | 201.7 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.091 | 268.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.093 | 253.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 0.095 | 225.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.095 | 108.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.106 | 169.2 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.109 | 125.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.110 | 125.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.110 | 180.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 0.112 | 225.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 107 | 90 | 0 | 0 | 0 |
107 | 147 | 78 | 0 | 0 | 0 |
90 | 78 | 167 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.3 | -10.1 | -4.6 | 0 | 0 | 0 |
-10.1 | 15 | -1.5 | 0 | 0 | 0 |
-4.6 | -1.5 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 29.6 | 0 | 0 |
0 | 0 | 0 | 0 | 64.1 | 0 |
0 | 0 | 0 | 0 | 0 | 33.2 |
Shear Modulus GV28 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCuNi2 (mp-1079193) | 0.1446 | 0.021 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3504 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2036 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3861 | 0.193 | 4 |
LaMg2 (mp-1094187) | 0.1118 | 0.109 | 2 |
Y2Mg (mp-1094414) | 0.0943 | 0.086 | 2 |
Mg2Zn (mp-1094468) | 0.1077 | 0.061 | 2 |
HfMg (mp-1094780) | 0.0428 | 0.219 | 2 |
Mg2Cd (mp-1094985) | 0.0995 | 0.027 | 2 |
K (mp-972981) | 0.1255 | 0.008 | 1 |
Y (mp-1059189) | 0.1886 | 0.004 | 1 |
Eu (mp-1057315) | 0.2083 | 0.000 | 1 |
Er (mp-99) | 0.2324 | 0.007 | 1 |
Pr (mp-1009594) | 0.2015 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cu_pv Au |
Final Energy/Atom-2.6290 eV |
Corrected Energy-21.0318 eV
-21.0318 eV = -21.0318 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)